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USER-BOCS and other compute pressures

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This commit is contained in:
Plimpton
2021-01-21 17:27:45 -07:00
parent 5a23b804d9
commit d169f6c169
3 changed files with 21 additions and 19 deletions
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9
src/compute_pressure.cpp
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@ -215,13 +215,10 @@ void ComputePressure::init()
vptr[nvirial++] = force->dihedral->virial;
if (improperflag && force->improper)
vptr[nvirial++] = force->improper->virial;
if (fixflag) {
Fix **fix = modify->fix;
int nfix = modify->nfix;
for (int i = 0; i < nfix; i++)
if (fix[i]->virial_global_flag && fix[i]->thermo_virial)
if (fixflag)
for (int i = 0; i < modify->nfix; i++)
if (modify->fix[i]->virial_global_flag && modify->fix[i]->thermo_virial)
vptr[nvirial++] = modify->fix[i]->virial;
}
}
// flag Kspace contribution separately, since not summed across procs